Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F110938846
pair_lj_gromacs_coul_gromacs_cuda.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Mon, Apr 28, 21:21
Size
7 KB
Mime Type
text/x-c
Expires
Wed, Apr 30, 21:21 (2 d)
Engine
blob
Format
Raw Data
Handle
25852231
Attached To
rLAMMPS lammps
pair_lj_gromacs_coul_gromacs_cuda.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
Contributing author: Paul Crozier (SNL)
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "pair_lj_gromacs_coul_gromacs_cuda.h"
#include "pair_lj_gromacs_coul_gromacs_cuda_cu.h"
#include "cuda_data.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "cuda_neigh_list.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "memory.h"
#include "error.h"
#include "cuda.h"
using namespace LAMMPS_NS;
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
/* ---------------------------------------------------------------------- */
PairLJGromacsCoulGromacsCuda::PairLJGromacsCoulGromacsCuda(LAMMPS *lmp) : PairLJGromacsCoulGromacs(lmp)
{
cuda = lmp->cuda;
if(cuda == NULL)
error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
allocated2 = false;
cuda->shared_data.pair.cudable_force = 1;
cuda->shared_data.pair.use_block_per_atom = 0;
cuda->setSystemParams();
}
/* ----------------------------------------------------------------------
remember pointer to arrays in cuda shared data
------------------------------------------------------------------------- */
void PairLJGromacsCoulGromacsCuda::allocate()
{
if(! allocated) PairLJGromacsCoulGromacs::allocate();
if(! allocated2)
{
cuda->accelerator(0,NULL);
allocated2 = true;
cuda->shared_data.pair.coeff1 = lj1;
cuda->shared_data.pair.coeff2 = lj2;
cuda->shared_data.pair.coeff3 = lj3;
cuda->shared_data.pair.coeff4 = lj4;
cuda->shared_data.pair.coeff5 = ljsw1;
cuda->shared_data.pair.coeff6 = ljsw2;
cuda->shared_data.pair.coeff7 = ljsw3;
cuda->shared_data.pair.coeff8 = ljsw4;
cuda->shared_data.pair.coeff9 = ljsw5;
cuda->shared_data.pair.special_lj = force->special_lj;
cuda->shared_data.pair.special_coul = force->special_coul;
cu_lj1_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj1, &cuda->shared_data.pair.coeff1_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_lj2_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj2, &cuda->shared_data.pair.coeff2_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_lj3_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj3, &cuda->shared_data.pair.coeff3_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_lj4_gm = new cCudaData<double, F_FLOAT, x> ((double*)lj4, &cuda->shared_data.pair.coeff4_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_ljsw1_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw1, &cuda->shared_data.pair.coeff5_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_ljsw2_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw2, &cuda->shared_data.pair.coeff6_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_ljsw3_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw3, &cuda->shared_data.pair.coeff7_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_ljsw4_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw4, &cuda->shared_data.pair.coeff8_gm, (atom->ntypes+1)*(atom->ntypes+1));
cu_ljsw5_gm = new cCudaData<double, F_FLOAT, x> ((double*)ljsw5, &cuda->shared_data.pair.coeff9_gm, (atom->ntypes+1)*(atom->ntypes+1));
}
}
/* ---------------------------------------------------------------------- */
void PairLJGromacsCoulGromacsCuda::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
if(not cuda->shared_data.pair.collect_forces_later)
{
if(eflag) cuda->cu_eng_vdwl->upload();
if(eflag) cuda->cu_eng_coul->upload();
if(vflag) cuda->cu_virial->upload();
}
Cuda_PairLJGromacsCoulGromacsCuda(& cuda->shared_data, & cuda_neigh_list->sneighlist, eflag, vflag, eflag_atom, vflag_atom,cut_coul_inner,coulsw1,coulsw2,coulsw5);
if(not cuda->shared_data.pair.collect_forces_later)
{
if(eflag) cuda->cu_eng_vdwl->download();
if(eflag) cuda->cu_eng_coul->download();
if(vflag) cuda->cu_virial->download();
}
}
/* ---------------------------------------------------------------------- */
void PairLJGromacsCoulGromacsCuda::settings(int narg, char **arg)
{
PairLJGromacsCoulGromacs::settings(narg, arg);
cuda->shared_data.pair.cut_global = (X_FLOAT) cut_lj;
cuda->shared_data.pair.cut_coulsq_global = (X_FLOAT) cut_coulsq;
cuda->shared_data.pair.cut_inner_global = (F_FLOAT) cut_lj_inner;
}
/* ---------------------------------------------------------------------- */
void PairLJGromacsCoulGromacsCuda::coeff(int narg, char **arg)
{
PairLJGromacsCoulGromacs::coeff(narg, arg);
allocate();
}
void PairLJGromacsCoulGromacsCuda::init_style()
{
if (!atom->q_flag)
error->all("Pair style lj/gromacs/coul/gromacs requires atom attribute q");
// request regular or rRESPA neighbor lists
if(atom->molecular)
{
cuda->shared_data.pair.collect_forces_later = 1;
}
int irequest;
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
if (cut_lj_inner >= cut_lj || cut_coul_inner >= cut_coul)
error->all("Pair inner cutoff >= Pair outer cutoff");
cut_lj_innersq = cut_lj_inner * cut_lj_inner;
cut_ljsq = cut_lj * cut_lj;
cut_coul_innersq = cut_coul_inner * cut_coul_inner;
cut_coulsq = cut_coul * cut_coul;
cut_bothsq = MAX(cut_ljsq,cut_coulsq);
cut_coulsq = cut_coul * cut_coul;
cuda->shared_data.pair.cut_coulsq_global=cut_coulsq;
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
}
void PairLJGromacsCoulGromacsCuda::init_list(int id, NeighList *ptr)
{
MYDBG(printf("# CUDA PairLJGromacsCoulGromacsCuda::init_list\n");)
PairLJGromacsCoulGromacs::init_list(id, ptr);
#ifndef CUDA_USE_BINNING
// right now we can only handle verlet (id 0), not respa
if(id == 0) cuda_neigh_list = cuda->registerNeighborList(ptr);
// see Neighbor::init() for details on lammps lists' logic
#endif
MYDBG(printf("# CUDA PairLJGromacsCoulGromacsCuda::init_list end\n");)
}
void PairLJGromacsCoulGromacsCuda::ev_setup(int eflag, int vflag)
{
int maxeatomold=maxeatom;
PairLJGromacsCoulGromacs::ev_setup(eflag,vflag);
if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
}
Event Timeline
Log In to Comment